Material-Specific Investigations of Correlated Electron Systems

Details Material-Specific Investigations of Correlated Electron Systems Material-Specific Investigations of Correlated Electron Systems

2009-10-27

arxiv.org/abs/0910.5126v2

in: High Performance Computing in Science and Engineering, Garching/Munich 2009, hrsg. von S. Wagner, M. Steinmetz, A. Bode un

Physics

Condensed Matter

Strongly Correlated Electrons

14 pages, 7 figures, to appear in "High Performance Computing in Science and Engineering, Garching 2009" (Springer)

Scientific paper

10.1007/978-3-642-13872-0_50

We present the results of numerical studies for selected materials with strongly correlated electrons using a combination of the local-density approximation and dynamical mean-field theory (DMFT). For the solution of the DMFT equations a continuous-time quantum Monte-Carlo algorithm was employed. All simulations were performed on the supercomputer HLRB II at the Leibniz Rechenzentrum in Munich. Specifically we have analyzed the pressure induced metal-insulator transitions in Fe2O3 and NiS2, the charge susceptibility of the fluctuating-valence elemental metal Yb, and the spectral properties of a covalent band-insulator model which includes local electronic correlations.

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